2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol

C19H19Cl2N3O2 — CID 71733294

IUPAC2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol
SMILESCCCCc1cn(Cc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)nn1
InChIInChI=1S/C19H19Cl2N3O2/c1-2-3-4-15-12-24(23-22-15)11-13-5-7-18(16(21)9-13)26-19-8-6-14(20)10-17(19)25/h5-10,12,25H,2-4,11H2,1H3
InChIKeyMOTJANDATSCTLM-UHFFFAOYSA-N
MW392.29 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol

2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol (PubChem CID 71733294) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol.

Molecular Properties

Compound Name2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol
PubChem CID71733294
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Name2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol
SMILESCCCCc1cn(Cc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)nn1
InChIInChI=1S/C19H19Cl2N3O2/c1-2-3-4-15-12-24(23-22-15)11-13-5-7-18(16(21)9-13)26-19-8-6-14(20)10-17(19)25/h5-10,12,25H,2-4,11H2,1H3
InChIKeyMOTJANDATSCTLM-UHFFFAOYSA-N
XLogP5.47
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.29
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol?
The IUPAC name of 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol (CID 71733294) is 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol.
What is the SMILES notation for 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol?
The canonical SMILES for 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol is CCCCc1cn(Cc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)nn1.
What is the InChIKey of 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol?
The InChIKey is MOTJANDATSCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2/c1-2-3-4-15-12-24(23-22-15)11-13-5-7-18(16(21)9-13)26-19-8-6-14(20)10-17(19)25/h5-10,12,25H,2-4,11H2,1H3.
What are the key properties of 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol?
2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol has a molecular weight of 392.29 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyltriazol-1-yl)methyl]-2-chlorophenoxy]-5-chlorophenol is sourced from PubChem (CID 71733294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).